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K6GaBr8

Alexandria ALEX

Alex-ID: agm006010409 · 空间群: P-31m (#162)

基础信息

化学式
K6GaBr8
Alex-ID
agm006010409
元素数
3
位点数
15
空间群
P-31m (#162)
晶系
trigonal
体积
574.80
ų
晶胞参数 a
7.5814
Å
晶胞参数 b
9.3566
Å
晶胞参数 c
9.3566
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K6GaBr8
K
6.00 · 40.0%
Ga
1.00 · 6.7%
Br
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1166
eV/atom
形成能
-1.4521
eV/atom
校正后总能量
-44.8065
eV
原始总能量
-44.8065
eV

电子结构

间接带隙
0.0741
eV
直接带隙
0.2487
eV
费米能级态密度
4.1254
总磁矩
0.8574
μB

其他信息

原型 ID

AB6C8_201_spg162

分解产物

KGaBr3 KBr

计算时间

2023-08-31 05:41:46.739731

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010409).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006010409
data_agm006010409
_cell_length_a     7.58143
_cell_length_b     9.35659
_cell_length_c     9.35659
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.79998
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.77691 0.61711 0.00010 1.00000
  K2 K 0.77691 0.99990 0.61701 1.00000
  K3 K 0.77691 0.38299 0.38289 1.00000
  K4 K 0.22309 0.38289 0.99990 1.00000
  K5 K 0.22309 0.00010 0.38299 1.00000
  K6 K 0.22309 0.61701 0.61711 1.00000
  Ga1 Ga 0.50000 0.99999 0.99999 1.00000
  Br1 Br 0.69433 0.00009 0.26069 1.00000
  Br2 Br 0.69433 0.73932 0.73941 1.00000
  Br3 Br 0.69433 0.26060 0.99991 1.00000
  Br4 Br 0.30567 0.99991 0.73932 1.00000
  Br5 Br 0.30567 0.26069 0.26060 1.00000
  Br6 Br 0.30567 0.73940 0.00009 1.00000
  Br7 Br 0.99991 0.33333 0.66667 1.00000
  Br8 Br 0.00009 0.66667 0.33333 1.00000
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